sc::MP2R12Energy Class Reference
Class MP2R12Energy is the object that computes and maintains MP2-R12 energies. More...
#include <chemistry/qc/mbptr12/mp2r12_energy.h>
Inheritance diagram for sc::MP2R12Energy:
Public Member Functions | |
| MP2R12Energy (StateIn &) | |
| MP2R12Energy (const Ref< R12EnergyIntermediates > &r12intermediates, int debug) | |
| void | save_data_state (StateOut &) |
| Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. | |
| void | obsolete () |
| void | print (std::ostream &o=ExEnv::out0()) const |
| Print the object. | |
| Ref< R12IntEval > | r12eval () const |
|
const Ref < R12EnergyIntermediates > & | r12intermediates () const |
| LinearR12::StandardApproximation | stdapprox () const |
| bool | gbc () const |
| Returns whether Generalized Brillouin Condition (GBC) was used in evaluation of the MP2-R12 intermediates. | |
| bool | ebc () const |
| Returns whether Extended Brillouin Condition (EBC) was used in evaluation of the MP2-R12 intermediates and the MP2-R12 energy. | |
| void | set_debug (int debug) |
| int | get_debug () const |
| virtual void | print_pair_energies (bool spinadapted, std::ostream &so=ExEnv::out0())=0 |
| virtual double | energy ()=0 |
| virtual const RefSCVector & | ef12 (SpinCase2 S) const |
| virtual double | emp2f12tot (SpinCase2 S) const =0 |
| virtual double | ef12tot (SpinCase2 S) const =0 |
| virtual void | compute_pair_function (unsigned int i, unsigned int j, SpinCase2 spincase2, const Ref< TwoBodyGrid > &tbgrid) |
| Computes values of pair function ij on tbgrid. | |
| virtual void | compute ()=0 |
| Computes the first-order R12 wave function and MP2-R12 energy. | |
| virtual RefSCMatrix | C (SpinCase2 S)=0 |
| Returns the matrix of first-order amplitudes of r12-multiplied occupied orbital pairs. | |
| virtual RefSCMatrix | T2 (SpinCase2 S)=0 |
| Returns the matrix of first-order amplitudes of conventional orbital pairs. | |
Protected Member Functions | |
| virtual void | init_ ()=0 |
Protected Attributes | |
| Ref< R12EnergyIntermediates > | r12intermediates_ |
| Ref< R12IntEval > | r12eval_ |
| bool | ebc_ |
| int | debug_ |
| bool | evaluated_ |
Detailed Description
Class MP2R12Energy is the object that computes and maintains MP2-R12 energies.Member Function Documentation
| void sc::MP2R12Energy::save_data_state | ( | StateOut & | ) | [virtual] |
Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
This must be implemented by the derived class if the class has data.
Reimplemented from sc::SavableState.
Reimplemented in sc::MP2R12Energy_SpinOrbital, and sc::MP2R12Energy_SpinOrbital_new.
The documentation for this class was generated from the following file:
- src/lib/chemistry/qc/mbptr12/mp2r12_energy.h